[Wien] Why structural relaxation?

[sikander Azam]

Resp. Sir
Thanks for the reply.
Regards
Azam


On Mon, May 2, 2016 at 9:29 AM, delamora <delamora at unam.mx> wrote:

> On the other hand the optimization of parameters can help you to
> discriminate or confirm a crystal structure, I was lucky enough to find
> that Li2O2 had two crystalline structures so I did a long optimization of
> them and found that one was correct and the other was not (now this
> calculation would require little computer time!)
>
> So, if you have experimental results and you have more than one possible
> structures then the optimization can help you to eliminate the wrong ones.
> ------------------------------
> *De:* wien-bounces at zeus.theochem.tuwien.ac.at <
> wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de delamora <
> delamora at unam.mx>
> *Enviado:* lunes, 2 de mayo de 2016 11:00:56 a. m.
> *Para:* A Mailing list for WIEN2k users
> *Asunto:* Re: [Wien] Why structural relaxation?
>
>
> Sometimes the change of parameters do not affect the electronic structure
> results, for example in Fe I suppose that small changes in parameters will
> affect little, but there are other cases that these small changes have a
> large effect, for example;
>
> Po is cubic, well, Bi is almost cubic, with a very low DOS at Ef, but if
> you calculate the cubic structure DOS increases substantially at Ef
>
>                 Pablo
> ------------------------------
> *De:* wien-bounces at zeus.theochem.tuwien.ac.at <
> wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de sikander Azam <
> sikander.physicst at gmail.com>
> *Enviado:* lunes, 2 de mayo de 2016 08:32:27 a. m.
> *Para:* A Mailing list for WIEN2k users
> *Asunto:* [Wien] Why structural relaxation?
>
> Dear All
>
> Why the structural relaxation is important and what will be its effect on
> the calculations.
>
> Thanks in advance.
>
> Regards
>
> Azam
>
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